[(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate

C17H22N4O7 — CID 15115677

IUPAC[(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H](OC(=O)CC)[C@@H](CO)O[C@H]1n1cnc2c(OC)ncnc21
InChIInChI=1S/C17H22N4O7/c1-4-10(23)27-13-9(6-22)26-17(14(13)28-11(24)5-2)21-8-20-12-15(21)18-7-19-16(12)25-3/h7-9,13-14,17,22H,4-6H2,1-3H3/t9-,13-,14+,17-/m1/s1
InChIKeyAQBSIYBNZSQMKU-BEMDMLSSSA-N
MW394.38 g/mol
LogP0.37
Rot. Bonds7

About [(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate

[(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate (PubChem CID 15115677) has the molecular formula C17H22N4O7 and a molecular weight of 394.38 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate
PubChem CID15115677
Molecular FormulaC17H22N4O7
Molecular Weight394.38 g/mol
Exact Mass394.15
IUPAC Name[(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H](OC(=O)CC)[C@@H](CO)O[C@H]1n1cnc2c(OC)ncnc21
InChIInChI=1S/C17H22N4O7/c1-4-10(23)27-13-9(6-22)26-17(14(13)28-11(24)5-2)21-8-20-12-15(21)18-7-19-16(12)25-3/h7-9,13-14,17,22H,4-6H2,1-3H3/t9-,13-,14+,17-/m1/s1
InChIKeyAQBSIYBNZSQMKU-BEMDMLSSSA-N
XLogP0.37
TPSA134.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.38
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate
CID 15115674
[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 15115667
[(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 15115700
5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)oxolan-3-ol
CID 76803071
2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)oxolan-3-ol
CID 14803552
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate
CID 54316843
[5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
CID 53462433
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 6481828
[4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 23277457
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
[(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
CID 102187641
methyl 2-[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetate
CID 118146023

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate?
The IUPAC name of [(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate (CID 15115677) is [(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate?
The canonical SMILES for [(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate is CCC(=O)O[C@H]1[C@H](OC(=O)CC)[C@@H](CO)O[C@H]1n1cnc2c(OC)ncnc21.
What is the InChIKey of [(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate?
The InChIKey is AQBSIYBNZSQMKU-BEMDMLSSSA-N. The full InChI is InChI=1S/C17H22N4O7/c1-4-10(23)27-13-9(6-22)26-17(14(13)28-11(24)5-2)21-8-20-12-15(21)18-7-19-16(12)25-3/h7-9,13-14,17,22H,4-6H2,1-3H3/t9-,13-,14+,17-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate?
[(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate has a molecular weight of 394.38 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate is sourced from PubChem (CID 15115677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).